Receptor
PDB id Resolution Class Description Source Keywords
5FH8 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH COMPOUND 28 HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: IDENTIFICATION AND DEVELOPMENT OF 2,3-DIHYDROPYRROLO[1,2-A]QUINAZOLIN-5(1H)-ONE INHIB TARGETING BROMODOMAINS WITHIN THE SWITCH/SUCROSE NONFERMENTING COMPLEX. J.MED.CHEM. V. 59 5095 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:802;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
DMS A:802;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
5XK D:801;
A:801;
B:801;
C:801;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 170 nM
302.799 C17 H19 Cl N2 O CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FH7 1.47 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIFTH BROMODOMAIN OF HUMAN PB1 IN C WITH COMPOUND 18 HOMO SAPIENS PBRM1 BRG1-ASSOCIATED FACTOR 180 TRANSCRIPTION CHROMATIN REMODELING
Ref.: IDENTIFICATION AND DEVELOPMENT OF 2,3-DIHYDROPYRROLO[1,2-A]QUINAZOLIN-5(1H)-ONE INHIB TARGETING BROMODOMAINS WITHIN THE SWITCH/SUCROSE NONFERMENTING COMPLEX. J.MED.CHEM. V. 59 5095 2016
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
11 6HAZ - FX5 C14 H18 N5 O c1ccc(c(c1....
12 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5XK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5XK 1 1
2 5XL 0.630769 0.854545
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XK; Similar ligands found: 90
No: Ligand Similarity coefficient
1 FNT 0.9164
2 5XM 0.9145
3 B2L 0.9081
4 E6Q 0.9066
5 GW3 0.9046
6 MQU 0.8967
7 GJW 0.8963
8 ADL 0.8954
9 B2X 0.8929
10 NEU 0.8925
11 LRT 0.8921
12 P34 0.8919
13 M3F 0.8914
14 SDN 0.8902
15 0LA 0.8890
16 LU2 0.8890
17 8Y7 0.8886
18 X0T 0.8881
19 7A9 0.8865
20 RHN 0.8865
21 AUG 0.8864
22 AUE 0.8854
23 Z25 0.8838
24 OA4 0.8835
25 O9Q 0.8830
26 QNM 0.8826
27 DX2 0.8819
28 AQN 0.8800
29 MPU 0.8799
30 C0V 0.8799
31 PMM 0.8797
32 HBI 0.8788
33 T5J 0.8781
34 H4B 0.8771
35 M77 0.8766
36 26A 0.8761
37 D4X 0.8759
38 GEN 0.8757
39 UN9 0.8756
40 OAQ 0.8756
41 BIO 0.8752
42 1CE 0.8752
43 3WL 0.8751
44 7AP 0.8743
45 NEO 0.8738
46 OUA 0.8738
47 AP6 0.8732
48 IXG 0.8727
49 D5F 0.8727
50 1Q4 0.8711
51 PE2 0.8710
52 4L2 0.8708
53 5ER 0.8698
54 22T 0.8698
55 H2B 0.8695
56 NYJ 0.8690
57 OAL 0.8690
58 BHS 0.8686
59 BHM 0.8677
60 D4O 0.8673
61 LVE 0.8671
62 3QI 0.8668
63 9Y8 0.8665
64 HFS 0.8662
65 D64 0.8650
66 AZN 0.8646
67 GA2 0.8636
68 Q8G 0.8634
69 KXN 0.8632
70 Q8D 0.8629
71 WG8 0.8626
72 NQE 0.8625
73 4CN 0.8623
74 1WO 0.8621
75 BXS 0.8614
76 NPS 0.8614
77 IDD 0.8611
78 52F 0.8611
79 NPX 0.8610
80 3UG 0.8609
81 SJK 0.8590
82 67B 0.8584
83 DH2 0.8584
84 4AB 0.8582
85 GNG 0.8559
86 3AK 0.8558
87 FY8 0.8557
88 8HG 0.8556
89 IXE 0.8556
90 47X 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fh7.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FH7; Ligand: 5XL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fh7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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